benzyl (2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate

C42H45FN4O7 — CID 139549128

IUPACbenzyl (2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate
SMILESCOc1ccc(CN(C(=O)OC(C)(C)C)c2cc(C[C@H]3C(=O)N(C(=O)N4CCCC(c5ccc(F)cc5)C4)[C@@H]3C(=O)OCc3ccccc3)ccn2)cc1
InChIInChI=1S/C42H45FN4O7/c1-42(2,3)54-41(51)46(25-28-12-18-34(52-4)19-13-28)36-24-30(20-21-44-36)23-35-37(39(49)53-27-29-9-6-5-7-10-29)47(38(35)48)40(50)45-22-8-11-32(26-45)31-14-16-33(43)17-15-31/h5-7,9-10,12-21,24,32,35,37H,8,11,22-23,25-27H2,1-4H3/t32?,35-,37+/m1/s1
InChIKeyDOQOAXTZEWXNCT-JIRFTZRYSA-N
MW736.84 g/mol
LogP7.28
Rot. Bonds10

About benzyl (2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate

benzyl (2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate (PubChem CID 139549128) has the molecular formula C42H45FN4O7 and a molecular weight of 736.84 g/mol. Its IUPAC name is benzyl (2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate
PubChem CID139549128
Molecular FormulaC42H45FN4O7
Molecular Weight736.84 g/mol
Exact Mass736.33
IUPAC Namebenzyl (2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate
SMILESCOc1ccc(CN(C(=O)OC(C)(C)C)c2cc(C[C@H]3C(=O)N(C(=O)N4CCCC(c5ccc(F)cc5)C4)[C@@H]3C(=O)OCc3ccccc3)ccn2)cc1
InChIInChI=1S/C42H45FN4O7/c1-42(2,3)54-41(51)46(25-28-12-18-34(52-4)19-13-28)36-24-30(20-21-44-36)23-35-37(39(49)53-27-29-9-6-5-7-10-29)47(38(35)48)40(50)45-22-8-11-32(26-45)31-14-16-33(43)17-15-31/h5-7,9-10,12-21,24,32,35,37H,8,11,22-23,25-27H2,1-4H3/t32?,35-,37+/m1/s1
InChIKeyDOQOAXTZEWXNCT-JIRFTZRYSA-N
XLogP7.28
TPSA118.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.84
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate?
The IUPAC name of benzyl (2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate (CID 139549128) is benzyl (2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate.
What is the SMILES notation for benzyl (2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate?
The canonical SMILES for benzyl (2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate is COc1ccc(CN(C(=O)OC(C)(C)C)c2cc(C[C@H]3C(=O)N(C(=O)N4CCCC(c5ccc(F)cc5)C4)[C@@H]3C(=O)OCc3ccccc3)ccn2)cc1.
What is the InChIKey of benzyl (2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate?
The InChIKey is DOQOAXTZEWXNCT-JIRFTZRYSA-N. The full InChI is InChI=1S/C42H45FN4O7/c1-42(2,3)54-41(51)46(25-28-12-18-34(52-4)19-13-28)36-24-30(20-21-44-36)23-35-37(39(49)53-27-29-9-6-5-7-10-29)47(38(35)48)40(50)45-22-8-11-32(26-45)31-14-16-33(43)17-15-31/h5-7,9-10,12-21,24,32,35,37H,8,11,22-23,25-27H2,1-4H3/t32?,35-,37+/m1/s1.
What are the key properties of benzyl (2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate?
benzyl (2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate has a molecular weight of 736.84 g/mol, XLogP of 7.28, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 139549128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).